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PUBCHEM-ZINC05953942

 MMsINC code: MMs03458291
Type: Neutral
Formula: C27H27N3O2
SMILES:   O=C(N\N=C(\C)/c1ccc(NC(=O)\C=C\c2ccccc2)cc1)C(CC)c1ccccc1
InChI:   InChI=1/C27H27N3O2/c1-3-25(23-12-8-5-9-13-23)27(32)30-29-20(2)22-15-17-24(18-16-22)28-26(31)19-14-21-10-6-4-7-11-21/h4-19,25H,3H2,1-2H3,(H,28,31)(H,30,32)/b19-14+,29-20-/t25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=152.723 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.532 g/mol  logS: -7.09858  SlogP: 5.3725  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0522297  Sterimol/B1: 2.55068  Sterimol/B2: 3.33904  Sterimol/B3: 5.84399
  Sterimol/B4: 9.42731  Sterimol/L: 21.699 
 
 Surface and Volume Properties
  Accessible surface: 778.157  Positive charged surface: 443.236  Negative charged surface: 334.921  Volume: 433.375
  Hydrophobic surface: 661.654  Hydrophilic surface: 116.503
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.